1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene

C12H8N2O4S2 — CID 10842

IUPAC1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene
SMILESO=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyODOFDWDUSSFUMN-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.30
Rot. Bonds5

About 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene

1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene (PubChem CID 10842) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene
PubChem CID10842
Molecular FormulaC12H8N2O4S2
Molecular Weight308.34 g/mol
Exact Mass307.99
IUPAC Name1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene
SMILESO=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyODOFDWDUSSFUMN-UHFFFAOYSA-N
XLogP4.30
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene?
The IUPAC name of 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene (CID 10842) is 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene.
What is the SMILES notation for 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene?
The canonical SMILES for 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene is O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene?
The InChIKey is ODOFDWDUSSFUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H.
What are the key properties of 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene?
1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene has a molecular weight of 308.34 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene is sourced from PubChem (CID 10842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).